ChemSpider 2D Image | Methyl (2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxooctahydro-1H-inden-1-yl}propanoate | C23H32O4

Methyl (2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxooctahydro-1H-inden-1-yl}propanoate

  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID113832
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-Hydroxy-2-méthylphényl)éthyl]-7a-méthyl-5-oxooctahydro-1H-indén-1-yl}propanoate de méthyle [French] [ACD/IUPAC Name]
1H-Indene-1-acetic acid, octahydro-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-α,7a-dimethyl-5-oxo-, methyl ester, (αS,1R,3aS,4S,7aS)- [ACD/Index Name]
Methyl (2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxooctahydro-1H-inden-1-yl}propanoate [ACD/IUPAC Name]
Methyl-(2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxooctahydro-1H-inden-1-yl}propanoat [German] [ACD/IUPAC Name]
103596-05-0 [RN]
M-3-Hosdc
Methyl 3-hydroxy-9-oxo-9,10-seco-23,24-dinor-1,3,5(10)-cholatrienoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 503.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 167.6±18.1 °C
Index of Refraction: 1.536
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1099.44
ACD/KOC (pH 5.5): 5229.58
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1098.10
ACD/KOC (pH 7.4): 5223.24
Polar Surface Area: 64 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 337.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-010  (Modified Grain method)
    Subcooled liquid VP: 3.25E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3382
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2859 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-012  atm-m3/mole
   Group Method:   1.04E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.449E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -9.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7924
   Biowin2 (Non-Linear Model)     :   0.8436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1883  (months      )
   Biowin4 (Primary Survey Model) :   3.2662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.0709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1576
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.33E-006 Pa (3.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7027 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.226E+004
      Log Koc:  4.859 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.543 (BCF = 3493)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.087E+010  hours   (4.527E+008 days)
    Half-Life from Model Lake : 1.185E+011  hours   (4.939E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2e-005        2.01         1000       
   Water     4.01            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 4.31e+003 hr




                    

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